2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid

C16H14BrN3O3 — CID 175498607

IUPAC2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid
SMILESCn1nc(COc2ccccc2CC(=O)O)c2cc(Br)cnc21
InChIInChI=1S/C16H14BrN3O3/c1-20-16-12(7-11(17)8-18-16)13(19-20)9-23-14-5-3-2-4-10(14)6-15(21)22/h2-5,7-8H,6,9H2,1H3,(H,21,22)
InChIKeyHNJJQGWXDRNECH-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid

2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid (PubChem CID 175498607) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid
PubChem CID175498607
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid
SMILESCn1nc(COc2ccccc2CC(=O)O)c2cc(Br)cnc21
InChIInChI=1S/C16H14BrN3O3/c1-20-16-12(7-11(17)8-18-16)13(19-20)9-23-14-5-3-2-4-10(14)6-15(21)22/h2-5,7-8H,6,9H2,1H3,(H,21,22)
InChIKeyHNJJQGWXDRNECH-UHFFFAOYSA-N
XLogP2.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetate
CID 170559507
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
ethyl 2-[2-[[5-bromo-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methoxy]phenyl]acetate
CID 170559389
2-[2-[(2,4,6-trimethylphenyl)methoxy]phenyl]acetic acid
CID 80722666
2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane
CID 156725320
2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559723
2-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 83894767
3,5-diethyl-1-methylpyrazolo[3,4-b]pyridine
CID 59824839
2-[2-[(2-methoxy-3-pyridinyl)methoxy]phenyl]acetic acid
CID 80741526
2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559850
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559297

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid (CID 175498607) is 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid is Cn1nc(COc2ccccc2CC(=O)O)c2cc(Br)cnc21.
What is the InChIKey of 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid?
The InChIKey is HNJJQGWXDRNECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-20-16-12(7-11(17)8-18-16)13(19-20)9-23-14-5-3-2-4-10(14)6-15(21)22/h2-5,7-8H,6,9H2,1H3,(H,21,22).
What are the key properties of 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid?
2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid has a molecular weight of 376.21 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid is sourced from PubChem (CID 175498607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).